Chemical Properties of (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid (CAS 16203-25-1)

InChI

InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)

InChI Key

IJGMVUXEZUEDJR-UHFFFAOYSA-N

Formula

C15H22O2

SMILES

C=C1C2CCC(C(=O)O)C23CCC(C3)C1(C)C

Molecular Weight¹

234.33

CAS

16203-25-1

Other Names

• 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
• 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-
• 1H-3a«alpha»,6-Methanoazulene-3-carboxylic acid, 2,3«beta»,4,5,6«beta»,7,8,8a«alpha»-octahydro-7,7-dimethyl-8-methylene-
• Khusenic acid
• Vetivenic acid
• Zizanoic acid
• (+)-Zizanoic acid
• [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-5.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-337.62	kJ/mol	Joback Calculated Property
ΔfusH°	18.89	kJ/mol	Joback Calculated Property
ΔvapH°	69.73	kJ/mol	Joback Calculated Property
log10WS	-3.53		Crippen Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	192.770	ml/mol	McGowan Calculated Property
Pc	2450.74	kPa	Joback Calculated Property
Inp	[1803.00; 1871.00]
Inp	1837.00		NIST
Inp	1811.00		NIST
Inp	1871.00		NIST
Inp	1812.00		NIST
Inp	1823.00		NIST
Inp	1803.00		NIST
Inp	1860.00		NIST
Inp	1837.00		NIST
Tboil	707.71	K	Joback Calculated Property
Tc	921.86	K	Joback Calculated Property
Tfus	469.34	K	Joback Calculated Property
Vc	0.734	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[596.02; 698.35]	J/mol×K	[707.71; 921.86]
Cp,gas	596.02	J/mol×K	707.71	Joback Calculated Property
Cp,gas	613.45	J/mol×K	743.40	Joback Calculated Property
Cp,gas	630.39	J/mol×K	779.09	Joback Calculated Property
Cp,gas	647.10	J/mol×K	814.78	Joback Calculated Property
Cp,gas	663.83	J/mol×K	850.48	Joback Calculated Property
Cp,gas	680.83	J/mol×K	886.17	Joback Calculated Property
Cp,gas	698.35	J/mol×K	921.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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